A density functional study of structural and elastic properties of LaN under high pressure

摘要

Structural and elastic properties of LaN at normal and high pressures are investigated using ab initio calculations based on full-potential linearized augmented plane wave (FP-LAPW) within both local density approximation (LDA) and generalized gradient approximation (GGA). Our results concerning equilibrium lattice parameter and bulk modulus agree well with the available experimental and previous theoretical findings. The transition pressure from NaCl (B1) to CsCl (B2) phase is found to be 31.05 GPa from LDA, and 42.2 GPa from GGA. To the best of our knowledge, the elastic properties for LaN in the Bl structure in the presence of pressure have never been reported so far. The linear pressure coefficients of elastic constants and their related bulk modulus are determined from the pressure dependence of these parameters. Furthermore, the mechanical stability criteria for LaN in Bl phase are found to be fulfilled at normal conditions.